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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3NH2 (methyl amine)
1A' CS
1910171554
InChI=1S/CH5N/c1-2/h2H2,1H3 INChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N
B3PW91/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0491 |
0.7027 |
0.0000 |
|
0.7043 |
0.0000 |
0.0086 |
N2 |
0.0491 |
-0.7548 |
0.0000 |
|
-0.7507 |
0.0000 |
0.0924 |
H3 |
-0.9448 |
1.1705 |
0.0000 |
|
1.1142 |
0.0000 |
-1.0105 |
H4 |
0.5883 |
1.0634 |
0.8774 |
|
1.0955 |
0.8774 |
0.5262 |
H5 |
0.5883 |
1.0634 |
-0.8774 |
|
1.0955 |
-0.8774 |
0.5262 |
H6 |
-0.4349 |
-1.1150 |
-0.8120 |
|
-1.1381 |
-0.8120 |
-0.3701 |
H7 |
-0.4349 |
-1.1150 |
0.8120 |
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-1.1381 |
0.8120 |
-0.3701 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4574 |
1.0985 |
1.0913 |
1.0913 |
2.0487 |
2.0487 |
N2 |
1.4574 |
| 2.1667 |
2.0896 |
2.0896 |
1.0116 |
1.0116 |
H3 |
1.0985 |
2.1667 |
| 1.7697 |
1.7697 |
2.4785 |
2.4785 |
H4 |
1.0913 |
2.0896 |
1.7697 |
| 1.7549 |
2.9405 |
2.4077 |
H5 |
1.0913 |
2.0896 |
1.7697 |
1.7549 |
| 2.4077 |
2.9405 |
H6 |
2.0487 |
1.0116 |
2.4785 |
2.9405 |
2.4077 |
| 1.6239 |
H7 |
2.0487 |
1.0116 |
2.4785 |
2.4077 |
2.9405 |
1.6239 |
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Maximum atom distance is 2.9405Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H6 |
110.860 |
|
C1 |
N2 |
H7 |
110.860 |
N2 |
C1 |
H3 |
115.209 |
|
N2 |
C1 |
H4 |
109.305 |
N2 |
C1 |
H5 |
109.305 |
|
H3 |
C1 |
H4 |
107.836 |
H3 |
C1 |
H5 |
107.836 |
|
H4 |
C1 |
H5 |
107.038 |
H6 |
N2 |
H7 |
106.770 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.